PubChemLite - Pe(18:3(9z,12z,15z)/16:1(9z)) (C39H70NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN

InChI

InChI=1S/C39H70NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,37H,3-4,6,8-10,12,15,19-36,40H2,1-2H3,(H,43,44)/b7-5-,13-11-,16-14-,18-17-/t37-/m1/s1

InChIKey

CRKRLIRLVPHMPG-BVEGXQDJSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	712.49118	269.4
[M+Na]+	734.47312	274.1
[M-H]-	710.47662	263.0
[M+NH4]+	729.51772	274.8
[M+K]+	750.44706	273.9
[M+H-H2O]+	694.48116	259.5
[M+HCOO]-	756.48210	272.2
[M+CH3COO]-	770.49775	280.7
[M+Na-2H]-	732.45857	249.9
[M]+	711.48335	265.1
[M]-	711.48445	265.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

712.49118

269.4

[M+Na]+

734.47312

274.1

[M-H]-

710.47662

263.0

[M+NH4]+

729.51772

274.8

[M+K]+

750.44706

273.9

[M+H-H2O]+

694.48116

259.5

[M+HCOO]-

756.48210

272.2

[M+CH3COO]-

770.49775

280.7

[M+Na-2H]-

732.45857

249.9

[M]+

711.48335

265.1

[M]-

711.48445

265.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pe(18:3(9z,12z,15z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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